[(2S)-2-amino-3-(1H-indol-3-yl)propyl] hydrogen sulfate

C11H14N2O4S — CID 162426255

IUPAC[(2S)-2-amino-3-(1H-indol-3-yl)propyl] hydrogen sulfate
SMILESN[C@H](COS(=O)(=O)O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C11H14N2O4S/c12-9(7-17-18(14,15)16)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13H,5,7,12H2,(H,14,15,16)/t9-/m0/s1
InChIKeyNBFMBBFPKWCBFA-VIFPVBQESA-N
MW270.31 g/mol
LogP0.86
Rot. Bonds5

About [(2S)-2-amino-3-(1H-indol-3-yl)propyl] hydrogen sulfate

[(2S)-2-amino-3-(1H-indol-3-yl)propyl] hydrogen sulfate (PubChem CID 162426255) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is [(2S)-2-amino-3-(1H-indol-3-yl)propyl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S)-2-amino-3-(1H-indol-3-yl)propyl] hydrogen sulfate
PubChem CID162426255
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name[(2S)-2-amino-3-(1H-indol-3-yl)propyl] hydrogen sulfate
SMILESN[C@H](COS(=O)(=O)O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C11H14N2O4S/c12-9(7-17-18(14,15)16)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13H,5,7,12H2,(H,14,15,16)/t9-/m0/s1
InChIKeyNBFMBBFPKWCBFA-VIFPVBQESA-N
XLogP0.86
TPSA105.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid
CID 19909490
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid
CID 121440286
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
1-(1H-indol-3-yl)-3-methoxypropan-2-amine;2,2,2-trifluoroacetic acid
CID 139431923
(2S)-2-amino-3-(1H-indol-3-yl)propane-1-thiol
CID 141276823
1-(1H-indol-3-yl)butan-2-amine
CID 8367
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
4-amino-5-(1H-indol-3-yl)pentanoic acid
CID 53414125

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-(1H-indol-3-yl)propyl] hydrogen sulfate?
The IUPAC name of [(2S)-2-amino-3-(1H-indol-3-yl)propyl] hydrogen sulfate (CID 162426255) is [(2S)-2-amino-3-(1H-indol-3-yl)propyl] hydrogen sulfate.
What is the SMILES notation for [(2S)-2-amino-3-(1H-indol-3-yl)propyl] hydrogen sulfate?
The canonical SMILES for [(2S)-2-amino-3-(1H-indol-3-yl)propyl] hydrogen sulfate is N[C@H](COS(=O)(=O)O)Cc1c[nH]c2ccccc12.
What is the InChIKey of [(2S)-2-amino-3-(1H-indol-3-yl)propyl] hydrogen sulfate?
The InChIKey is NBFMBBFPKWCBFA-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O4S/c12-9(7-17-18(14,15)16)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13H,5,7,12H2,(H,14,15,16)/t9-/m0/s1.
What are the key properties of [(2S)-2-amino-3-(1H-indol-3-yl)propyl] hydrogen sulfate?
[(2S)-2-amino-3-(1H-indol-3-yl)propyl] hydrogen sulfate has a molecular weight of 270.31 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-(1H-indol-3-yl)propyl] hydrogen sulfate is sourced from PubChem (CID 162426255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).